tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(pyridin-3-ylmethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate

C30H33N5O5 — CID 15955103

IUPACtert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(pyridin-3-ylmethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)ccc2nc(N(C)CC(C(=O)NCc3cccnc3)c3ccccc3)oc(=O)c12
InChIInChI=1S/C30H33N5O5/c1-19-23(34-29(38)40-30(2,3)4)13-14-24-25(19)27(37)39-28(33-24)35(5)18-22(21-11-7-6-8-12-21)26(36)32-17-20-10-9-15-31-16-20/h6-16,22H,17-18H2,1-5H3,(H,32,36)(H,34,38)
InChIKeyRYBSGDPBVQXWFI-UHFFFAOYSA-N
MW543.62 g/mol
LogP4.77
Rot. Bonds8

About tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(pyridin-3-ylmethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate

tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(pyridin-3-ylmethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate (PubChem CID 15955103) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(pyridin-3-ylmethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(pyridin-3-ylmethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate
PubChem CID15955103
Molecular FormulaC30H33N5O5
Molecular Weight543.62 g/mol
Exact Mass543.25
IUPAC Nametert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(pyridin-3-ylmethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate
SMILESCc1c(NC(=O)OC(C)(C)C)ccc2nc(N(C)CC(C(=O)NCc3cccnc3)c3ccccc3)oc(=O)c12
InChIInChI=1S/C30H33N5O5/c1-19-23(34-29(38)40-30(2,3)4)13-14-24-25(19)27(37)39-28(33-24)35(5)18-22(21-11-7-6-8-12-21)26(36)32-17-20-10-9-15-31-16-20/h6-16,22H,17-18H2,1-5H3,(H,32,36)(H,34,38)
InChIKeyRYBSGDPBVQXWFI-UHFFFAOYSA-N
XLogP4.77
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(pyridin-3-ylmethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(pyridin-3-ylmethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate (CID 15955103) is tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(pyridin-3-ylmethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(pyridin-3-ylmethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(pyridin-3-ylmethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate is Cc1c(NC(=O)OC(C)(C)C)ccc2nc(N(C)CC(C(=O)NCc3cccnc3)c3ccccc3)oc(=O)c12.
What is the InChIKey of tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(pyridin-3-ylmethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate?
The InChIKey is RYBSGDPBVQXWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-19-23(34-29(38)40-30(2,3)4)13-14-24-25(19)27(37)39-28(33-24)35(5)18-22(21-11-7-6-8-12-21)26(36)32-17-20-10-9-15-31-16-20/h6-16,22H,17-18H2,1-5H3,(H,32,36)(H,34,38).
What are the key properties of tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(pyridin-3-ylmethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate?
tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(pyridin-3-ylmethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate has a molecular weight of 543.62 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-methyl-2-[methyl-[3-oxo-2-phenyl-3-(pyridin-3-ylmethylamino)propyl]amino]-4-oxo-3,1-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 15955103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).